GENERAL INFO

Title: 000268592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N4O2P2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1600.63178063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.2916 0.0005 0.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8086 -130.0738 -159.8064 0.1158 29.6430 -0.0947

JOB |

Energies

Energy Value Units
SCF Done: -1600.63177874 Eh
Zero-point correction 0.412513 Eh
Thermal correction to Energy 0.440029 Eh
Thermal correction to Enthalpy 0.440973 Eh
Thermal correction to Gibbs Free Energy 0.348271 Eh
Sum of electronic and zero-point Energies -1600.219266 Eh
Sum of electronic and thermal Energies -1600.191750 Eh
Sum of electronic and thermal Enthalpies -1600.190805 Eh
Sum of electronic and thermal Free Energies -1600.283508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.2917 -0.0008 0.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5590 -130.0673 -159.0570 -0.0095 -29.6206 0.0066

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